[Wien] lda+u calculation

[Yundi Quan]

Hi,
I'm calculating NiO which is a canonical example of using LDA+U. Your
speculation is right. The non-magnetic case is the one where I started from
the converged LDA calculation. Is there a reason for that?



Yundi



On Thu, Feb 16, 2012 at 11:27 PM, Fecher, Gerhard wrote:

> I guess the non-magnetic solution is the one where you started from the
> converged LDA calculation
> and the magnetic one is the one where you started with LDA+U from scratch.
>
> You did not tell much about the system you are calculating and why you
> used LDA+U
> without knowing this, any thing for explanation just stays speculation.
>
> Ciao
> Gerhard
>
>
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Yundi
> Quan [quanyundi at gmail.com]
> Gesendet: Freitag, 17. Februar 2012 03:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] lda+u calculation
>
> Both cases are very converged. One gives magnetic solution. The other
> gives non-magnetic solution. The magnetic solution is slightly lower in
> energy.
>
>
>
>
> On Thu, Feb 16, 2012 at 4:48 PM, Laurence Marks  <mailto:L-marks at northwestern.edu>> wrote:
> Maybe, or maybe not! If both cases are well converged, that means that
> for your approximations there are two locally stable spin states.
> Maybe this is real, maybe not, that is hard to say.
>
> 2012/2/16 Yundi Quan  quan at ms.physics.ucdavis.edu>>:
> > You are right. The spin state is different in two cases. Applying U
> after a
> > scf calculation seems to tend to reduce the magnetic moments.
> >
> >
> >
> >
> >
> >
> >
> >
> > On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks <
> L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>>
> > wrote:
> >>
> >> If all other things are the same, the lowest energy is correct
> >> (variational principle). Probably the spin state is different in the
> >> two cases.
> >>
> >> But...please ensure that you really have both converged. Assuming that
> >> you have a recent version, do a "grep -e :MV case.scf" (with case
> >> replaced as appropriate). The % value should be small for true
> >> convergence; if it is not you do not have real convergence
> >> (technically it is called a "trap").
> >>
> >> 2012/2/16 Yundi Quan mailto:quanyundi at 
> >> gmail.com>>:
> >> > Dear Sir/Madam,
> >> > When using LSDA+U, it is recommended to first do an LSDA caculation
> and
> >> > then
> >> > turn on U. I first did an LSDA calculation to convergence. Then, I
> >> > turned on
> >> > U. I also did a calculation by turning on U from the very beginning. I
> >> > compared the two results, and found that the later is lower in energy.
> >> > Which
> >> > one is correct?
> >> >
> >> >
> >> >
> >> >
> >> >
> >> > ___
> >> > Wien mailing list
> >> > Wien at zeus.theochem.tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at>
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >>
> >>
> >>
> >> --
> >> Professor Laurence Marks
> >> Department of Materials Science and Engineering
> >> Northwestern University
> >> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> 1-847-491-3996
> >> "Research is to see what everybody else has seen, and to think what
> >> nobody else has thought"
> >> Albert Szent-Gyorgi
> >> ___
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 
> >> zeus.theochem.tuwien.ac.at>
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 
> > zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> ___
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] lda+u calculation

[Laurence Marks]

Maybe, or maybe not! If both cases are well converged, that means that
for your approximations there are two locally stable spin states.
Maybe this is real, maybe not, that is hard to say.

2012/2/16 Yundi Quan :
> You are right. The spin state is different in two cases. Applying U after a
> scf calculation seems to tend to reduce the magnetic moments.
>
>
>
>
>
>
>
>
> On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks 
> wrote:
>>
>> If all other things are the same, the lowest energy is correct
>> (variational principle). Probably the spin state is different in the
>> two cases.
>>
>> But...please ensure that you really have both converged. Assuming that
>> you have a recent version, do a "grep -e :MV case.scf" (with case
>> replaced as appropriate). The % value should be small for true
>> convergence; if it is not you do not have real convergence
>> (technically it is called a "trap").
>>
>> 2012/2/16 Yundi Quan :
>> > Dear Sir/Madam,
>> > When using LSDA+U, it is recommended to first do an LSDA caculation and
>> > then
>> > turn on U. I first did an LSDA calculation to convergence. Then, I
>> > turned on
>> > U. I also did a calculation by turning on U from the very beginning. I
>> > compared the two results, and found that the later is lower in energy.
>> > Which
>> > one is correct?
>> >
>> >
>> >
>> >
>> >
>> > ___
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

[Wien] Question about units of bulk modulus B0

[Maxim Rakitin]

Thank you for the quick reply.

Maxim

16.02.2012 16:53, tran at theochem.tuwien.ac.at ?:
> The units of B0 (printed in case.outputeos) are in GPa.
>
> On Thu, 16 Feb 2012, Maxim Rakitin wrote:
>
>> Dear Prof. Blaha ad WIEN2k users,
>>
>> I've got a question regarding units of bulk modulus B0 - in which units is it
>> measured? I couldn't find it in the UG. Thanks for your reply.
>>
>> -- 
>> Best regards,
>> Maxim Rakitin
>> email: rms85 at physics.susu.ac.ru
>> web: http://www.susu.ac.ru
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] lda+u calculation

[Yundi Quan]

Both cases are very converged. One gives magnetic solution. The other gives
non-magnetic solution. The magnetic solution is slightly lower in energy.




On Thu, Feb 16, 2012 at 4:48 PM, Laurence Marks wrote:

> Maybe, or maybe not! If both cases are well converged, that means that
> for your approximations there are two locally stable spin states.
> Maybe this is real, maybe not, that is hard to say.
>
> 2012/2/16 Yundi Quan :
> > You are right. The spin state is different in two cases. Applying U
> after a
> > scf calculation seems to tend to reduce the magnetic moments.
> >
> >
> >
> >
> >
> >
> >
> >
> > On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks <
> L-marks at northwestern.edu>
> > wrote:
> >>
> >> If all other things are the same, the lowest energy is correct
> >> (variational principle). Probably the spin state is different in the
> >> two cases.
> >>
> >> But...please ensure that you really have both converged. Assuming that
> >> you have a recent version, do a "grep -e :MV case.scf" (with case
> >> replaced as appropriate). The % value should be small for true
> >> convergence; if it is not you do not have real convergence
> >> (technically it is called a "trap").
> >>
> >> 2012/2/16 Yundi Quan :
> >> > Dear Sir/Madam,
> >> > When using LSDA+U, it is recommended to first do an LSDA caculation
> and
> >> > then
> >> > turn on U. I first did an LSDA calculation to convergence. Then, I
> >> > turned on
> >> > U. I also did a calculation by turning on U from the very beginning. I
> >> > compared the two results, and found that the later is lower in energy.
> >> > Which
> >> > one is correct?
> >> >
> >> >
> >> >
> >> >
> >> >
> >> > ___
> >> > Wien mailing list
> >> > Wien at zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >>
> >>
> >>
> >> --
> >> Professor Laurence Marks
> >> Department of Materials Science and Engineering
> >> Northwestern University
> >> www.numis.northwestern.edu 1-847-491-3996
> >> "Research is to see what everybody else has seen, and to think what
> >> nobody else has thought"
> >> Albert Szent-Gyorgi
> >> ___
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] mbj and SO conflict?

[Chinedu Ekuma]

Dear Bruce,

?There is no conflict per say between mBJ and SO. It is compatible. The steps I 
have used severally without any error follows:
1. Do a converged self-consistent calculation using DFT +SO without mBJ.
2. Copy the necessary files from the template for mBJ. Turn on the mBJ i.e. 50 
in _.grr file and follow the steps in the UG. Remember to use the PRATT mixing.

Best of luck.

Regards?
Chinedu Ekuma? Ekuma
Department of Physics and 
Astronomy???
Louisiana State University???


...The Ways of God are Mysterious
??? As Always
I wish you God's PANACEA


?  
?
?
?



 From: bruce.tian 
To: wien at zeus.theochem.tuwien.ac.at 
Sent: Thursday, February 16, 2012 8:06 PM
Subject: [Wien] mbj and SO conflict?
 

Dear Prof. Blaha;

Thanks for your reply!

The email include two parts;
1.
 Calculate mbj first then add the SO. lapw0 generate the *.grr. I 
attached the final part of the *.output0-grr file in which there are a lot of * 
in the email. Please check it.


 PLANE WAVE CONTRIBUTION

??? TOTAL=? *


?? 2. CONSTANT TERMS (H)

 SPHERE? 1?? Ni1 =?? -14.458122
 SPHERE? 2?? Ni2 =?? -14.458123
 SPHERE? 3?? O?? =??? -2.032486
?? 


?? TOTAL VALUE =** (H)
:GRR? : ? = **
?? ELS_POTENTIAL_AT Z=0 and Z=0.5:?? 0.03323?? 0.03323
?? ELS_POTENTIAL_AT Y=0 and Y=0.5:?? 0.0?? 0.0
:VZERO:v0,v0c,v0x**?? 0.03323** v5,v5c,v5x**?? 
0.03323**
:VZERY:v0,v0c,v0x**?? 0.0** v5,v5c,v5x**?? 
0.0**
:VZERX:v0,v0c,v0x**?? 0.07609** v5,v5c,v5x**?? 
0.07609**

Thanks!
Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' 
one will get the error 'the energy is not converged'.

best regards? 


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[Wien] plz help

[Peter Blaha]

Which WIEN2k version are you using ?

It seems to be a problem with either lapw2para or vec2old, which does 
not take the-local   switch properly.

> i again run one more iteration as you said me. i used k-parallel execution.
> but the again same problem occured again
> running LAPW2 in parallel mode
> calculating QTL's from parallel vectors
> mv: cannot stat `super-sp.vectorup_1': No such file or directory
> mv: cannot stat `super-sp.vectorup_2': No such file or directory
> L2main - Error
> 0.464u 0.044s 0:00.59 84.7% 0+0k 0+1824io 0pf+0w
> But the problem is this
> *firstly, after scf i have these vector files *
> hashumi at spin4:~/WIEN2k/Fe2O3-sp/super-sp
> > ls -alsrt *vec*
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec
> 888700 -rw-r--r-- 1 hashumi users 909133588 2010-10-10 03:30
> super-sp.vectorup
> 355392 -rw-r--r-- 1 hashumi users 363560875 2010-10-10 04:08
> super-sp.vectordn
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:38
> super-sp.vectorup_3
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:38
> super-sp.vectorup_2
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:38
> super-sp.vectorup_6
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:38
> super-sp.vectorup_4
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:38
> super-sp.vectorup_1
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:39
> super-sp.vectorup_14
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:39
> super-sp.vectorup_10
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:39
> super-sp.vectorup_12
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:39
> super-sp.vectorup_15
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:39
> super-sp.vectorup_5
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:39
> super-sp.vectorup_16
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:39
> super-sp.vectorup_9
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:39
> super-sp.vectorup_7
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:39
> super-sp.vectorup_8
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:39
> super-sp.vectorup_13
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:39
> super-sp.vectorup_11
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_20
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:40
> super-sp.vectorup_18
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:40
> super-sp.vectorup_17
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:40
> super-sp.vectorup_21
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:40
> super-sp.vectorup_19
> 1 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:40
> super-sp.vectorup_22
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:40
> super-sp.vectorup_23
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_24
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:51
> super-sp.vectordn_2
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:51
> super-sp.vectordn_3
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:51
> super-sp.vectordn_1
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:51
> super-sp.vectordn_7
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:51
> super-sp.vectordn_10
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:51
> super-sp.vectordn_4
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:51
> super-sp.vectordn_8
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:51
> super-sp.vectordn_13
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:51
> super-sp.vectordn_9
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:51
> super-sp.vectordn_14
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:51
> super-sp.vectordn_12
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:51
> super-sp.vectordn_11
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:51
> super-sp.vectordn_5
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:51
> super-sp.vectordn_16
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:51
> super-sp.vectordn_15
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:51
> super-sp.vectordn_6
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:52
> super-sp.vectordn_17
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:52
> super-sp.vectordn_18
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:52
> super-sp.vectordn_19
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_20
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:52
> super-sp.vectordn_21
> 1 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:52
> super-sp.vectordn_22
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_24
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:52
> super-sp.vectordn_23
> when i calcula

[Wien] lda+u calculation

[Laurence Marks]

If all other things are the same, the lowest energy is correct
(variational principle). Probably the spin state is different in the
two cases.

But...please ensure that you really have both converged. Assuming that
you have a recent version, do a "grep -e :MV case.scf" (with case
replaced as appropriate). The % value should be small for true
convergence; if it is not you do not have real convergence
(technically it is called a "trap").

2012/2/16 Yundi Quan :
> Dear Sir/Madam,
> When using LSDA+U, it is recommended to first do an LSDA caculation and then
> turn on U. I first did an LSDA calculation to convergence. Then, I turned on
> U. I also did a calculation by turning on U from the very beginning. I
> compared the two results, and found that the later is lower in energy. Which
> one is correct?
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

[Wien] plz help

[arqum hashmi]

tria
>? > +43-1-5880115671
>? > ___
>? > Wien mailing list
>? > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
>? > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>? >
>? >
>? >
>? >
>? > ___
>? > Wien mailing list
>? > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at 
>zeus.theochem.tuwien.ac.at>
>? > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] problem regarding PDOS

[Pooja Rana]

Respected Prof. Blaha and all dear Wien2k users,

A very Good after noon to all.

During calculations for PDOS, a problem "QTL not supported" occurs, due to 
which i am not able to get the PDOS.
?I have already successfully calculated the PDOS for the various systems 
without any such type of problem. 
I have tried with new directory and with new calculations in order to resolve 
the problem for several times but it doesn't works.

Kindly give me some suggestions how to get rid of this problem.

Many thanks in advance,

with regards,

Pooja Rana 
Research Scholar 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] problem regarding PDOS

[Peter Blaha]

Most likely an error in your case.int

Am 16.02.2012 12:34, schrieb Pooja Rana:
> Respected Prof. Blaha and all dear Wien2k users,
>
> A very Good after noon to all.
>
> During calculations for PDOS, a problem "QTL not supported" occurs, due
> to which i am not able to get the PDOS.
> I have already successfully calculated the PDOS for the various systems
> without any such type of problem.
> I have tried with new directory and with new calculations in order to
> resolve the problem for several times but it doesn't works.
>
> Kindly give me some suggestions how to get rid of this problem.
>
> Many thanks in advance,
>
> with regards,
>
> /Pooja Rana
> //Research Scholar
> School of Studies In Physics
> Jiwaji University, GWALIOR - 474011 (M.P.), INDIA/
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] Question about units of bulk modulus B0

[Peter Blaha]

GPa

Am 16.02.2012 11:38, schrieb Maxim Rakitin:
> Dear Prof. Blaha ad WIEN2k users,
>
> I've got a question regarding units of bulk modulus B0 - in which units
> is it measured? I couldn't find it in the UG. Thanks for your reply.
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] lda+u calculation

[Yundi Quan]

You are right. The spin state is different in two cases. Applying U after a
scf calculation seems to tend to reduce the magnetic moments.







On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks wrote:

> If all other things are the same, the lowest energy is correct
> (variational principle). Probably the spin state is different in the
> two cases.
>
> But...please ensure that you really have both converged. Assuming that
> you have a recent version, do a "grep -e :MV case.scf" (with case
> replaced as appropriate). The % value should be small for true
> convergence; if it is not you do not have real convergence
> (technically it is called a "trap").
>
> 2012/2/16 Yundi Quan :
> > Dear Sir/Madam,
> > When using LSDA+U, it is recommended to first do an LSDA caculation and
> then
> > turn on U. I first did an LSDA calculation to convergence. Then, I
> turned on
> > U. I also did a calculation by turning on U from the very beginning. I
> > compared the two results, and found that the later is lower in energy.
> Which
> > one is correct?
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] Question about units of bulk modulus B0

[Maxim Rakitin]

Dear Prof. Blaha ad WIEN2k users,

I've got a question regarding units of bulk modulus B0 - in which units 
is it measured? I couldn't find it in the UG. Thanks for your reply.

-- 
Best regards,
Maxim Rakitin
email: rms85 at physics.susu.ac.ru
web: http://www.susu.ac.ru

[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

[Zhou Bing]

Dear Prof. Blaha,
Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer 
Center (SSC)to see there are such standard Linux softwares as gnuplot, 
ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system.
Cheers,
Bing



> 
> For plotting you need some "plotting software".
> 
> For densities I recommend anyway to use   xcrysden
> 
> Otherwise you need the "standard" Linux programs   gnuplot  and 
> ghostview/ghostscript (gv, gs).
> 
> You can also use "plotgenc", which can be found at our "unsupported" 
> software page, but there you need  "pgplot".
> 
> Yes, tic.rho is the file for plotting.
> 
> Am 16.02.2012 08:44, schrieb Zhou Bing:
> > Dear all,
> > I tried to plot electron density for TiC again from beiginning without -c 
> > and -p flags as Prof. Peter Blaha suggested. Although I have the files such 
> > as :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it 
> > seems there is no softwware of "gnuplot" on my directory, thus, I failed in 
> > producing rhoplot.ps file after using the command of "rhoplot".
> > Therefore, it seems that I can not produce the plot of electron density 
> > through w2web or "rhoplot" due to lack of "gnuplot".
> > Please give me further suggestions and instructions about how to plot the 
> > DOS and electron density diagrams, thank you in advance!
> > Bing
> >
> > PS: tic.rho is the original data for plotting the electron map?
> >
> >
> >
> >
> >>
> >>
> >> You should not have set the   -c   flag. (( "unset" the "complex"
> >> calculation flag)
> >>
> >> And you cannot add   -p  to lapw2 only (not having done -p for lapw1
> >> previously).
> >>
> >> I suggest you do it once again from the beginning.
> >>
> >> Am 15.02.2012 07:42, schrieb Zhou Bing:
> >>> Dear all,
> >>>
> >>> I try to plot the DOS and electronic difference density diagrams for my 
> >>> borate minerals, before that, I tested the procedures using TiC structure 
> >>> according to the instructions of w2web step by step as following (also 
> >>> referring to p. 22 to 26 of the WIEN2k Userguide):
> >>> 1. in w2web interface, I chose "Electron density plot" of "Tasks", and I 
> >>> checked the file of tic.vector as required, however the file tic.vector 
> >>> is empty, i.e., nothing in it. So I run "x lapw1" as suggested by w2web 
> >>> and checked tic1.vector again, this time it is not empty anymore although 
> >>> my computer can only display strange characters of the file on the screen;
> >>> 2. then I clicked on buttons of "edit tic.scf1" and "edit tic.scf2" 
> >>> without changing anything in the two files. However, after I clicked on 
> >>> button of "x lapw2 -c -p" with Emin of -1 (ignoring Emax), there occurred 
> >>> such an error message as:
> >>>
> >>> "head: cannot open `tic.in2c' for reading: No such file or directory
> >>> cp: cannot stat `tic.in2c': No such file or directory
> >>> old1: Subscript out of range."
> >>>
> >>> Since there is no such file as tic.in2c in the TiC directory, I run "x 
> >>> lapw2 -p" (i.e., without -c), then I got such error message as "lapw2para 
> >>> lapw2.def   failed".
> >>>
> >>> 3. I ignored the above error messages and kept going by clicking on the 
> >>> buttons of "edit tic.in5c" and "x lapw5 -c" on the w2web window, finally 
> >>> I clicked on button of "rhoplot" with 2D plot, min of -0.5, max of 2 and 
> >>> delta of 0.1, finally clicked on the button of "plot the electron 
> >>> density".
> >>>
> >>> 4. Unfortunately I got nothing except a little square box with a cross in 
> >>> red on the w2web window. Then I clicked on the button of "Download the 
> >>> hardcopy in PostScript format", I was told that the webpage can not found 
> >>> and the webpage may be missed.
> >>>
> >>> 5. I found there are such files with "rho" as :rho1, :rho2, tic1.rho, 
> >>> tic.rho_onedim and tic1.rhopw although the two latter files are empty.
> >>>
> >>> Thus, my questions are:
> >>> 1. the file of tic.rho is the data file for electron density, which can 
> >>> be displayed by software such as Origin, Excell?
> >>> 2. how can I display the proper plots of electron density and DOS on the 
> >>> w2web window? do I have to install some software under the WIEN2k 
> >>> directory for plotting? (if yes, I have to ask the permission from SSC 
> >>> for that)
> >>> 3. do the error messages occurred during "x lapw2 -c -p" and "lapw2para 
> >>> lapw2.def   failed" matter? if yes, how can I fix them?
> >>>
> >>> I am looking forward to hearing from you, any comments and helps will be 
> >>> highly appreciated!
> >>>
> >>> Best wishes,
> >>>
> >>> Bing
> >>>
> >>>
> >>>
> >>>
> >>>
> >>> ___
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >> --
> >> Peter Blaha
> >> Inst.Materials Chemistry
> >> TU Vienna
> >> Getreidemarkt 9
> >> A-1060 Vienna
> >> Austria
> >> +43-1-5880115671
> >> _

[Wien] REG: c/a Optimization

[vijaykumar gudelli]

Thanks a lot for your suggestion. I will go through it.

On Thu, Feb 16, 2012 at 1:06 PM, Fecher, Gerhard wrote:

> This is probably not given in any outputfile,
> If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a
> window should be something like
> (note works only for 5 points, but you may reduce to 5 by deleting or
> renaming the scf files where the points arer too
> far away from the minimum, if you calculated for more points)
>
> Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
> a1  = -53886.3
> a2  = -0.000104654
> a3  = 2.13829e-05
> a4  = -1.27083e-06
> a5  = 1.45221e-05
>
> From dE/dx = 0 you find what you are looking for.
>
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "vijaykumar gudelli [vkgudelli at gmail.com]
> Gesendet: Mittwoch, 15. Februar 2012 17:07
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] REG: c/a Optimization
>
> Dear Tomas Kana,
>
>   Thanks a lot for your replay. But according to your suggestion I have
> tried :   grep :LAT  case.scf  | tail -1
>
> But from this command is giving the lattice constant of my last structure
> file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using
> your command I am getting the lattice constant of +4% c/a value.
> My question is in which output file I can find the optimized c/a value?
>
>
> On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana  kana at seznam.cz>> wrote:
> >
> > Dear Vijaykumar Gudelli,
> >  Try to extract the values of lattice constants from your scf files:
> >  grep :LAT  case.scf  | tail -1
> >  Regards
> >  Tomas Kana
> >
> >
> > Dear Prof. Blaha and Wien2k users,
> >
> >  I'm doing optimization for a Hexagonal system with varying
> > c/a and with constant volume (option 2 as per User Guide from the option
> x
> > optimization)
> > But I could not able find out the optimized c/a ratio. I have used the
> > option to plot the graph E vs c/a in w2web page.
> > But I did not get the value of c/a ratio.
> > Can any one tell me which file I have to look for this?
> >
> >
> > --
> > -- *Regards*
> >
> >
> > VIJAY KUMAR GUDELLI
> > mailto:vkgudelli at gmail.com>>
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 
> > zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> -- Regards
>
>
> VIJAY KUMAR GUDELLI
> vkgudelli at gmail.com<mailto:vkgudelli at gmail.com>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
-- *Regards*


VIJAY KUMAR GUDELLI
vkgudelli at gmail.com
IIT HYDERABAD
Ordnance Factory, Yeddumailaram
ANDHRA PRADESH
INDIA
Mobile No:9247245721
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[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

[Zhou Bing]

Dear all,
I tried to plot electron density for TiC again from beiginning without -c and 
-p flags as Prof. Peter Blaha suggested. Although I have the files such as 
:rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it seems 
there is no softwware of "gnuplot" on my directory, thus, I failed in producing 
rhoplot.ps file after using the command of "rhoplot".
Therefore, it seems that I can not produce the plot of electron density through 
w2web or "rhoplot" due to lack of "gnuplot".
Please give me further suggestions and instructions about how to plot the DOS 
and electron density diagrams, thank you in advance!
Bing

PS: tic.rho is the original data for plotting the electron map?




> 
> 
> You should not have set the   -c   flag. (( "unset" the "complex" 
> calculation flag)
> 
> And you cannot add   -p  to lapw2 only (not having done -p for lapw1 
> previously).
> 
> I suggest you do it once again from the beginning.
> 
> Am 15.02.2012 07:42, schrieb Zhou Bing:
> > Dear all,
> >
> > I try to plot the DOS and electronic difference density diagrams for my 
> > borate minerals, before that, I tested the procedures using TiC structure 
> > according to the instructions of w2web step by step as following (also 
> > referring to p. 22 to 26 of the WIEN2k Userguide):
> > 1. in w2web interface, I chose "Electron density plot" of "Tasks", and I 
> > checked the file of tic.vector as required, however the file tic.vector is 
> > empty, i.e., nothing in it. So I run "x lapw1" as suggested by w2web and 
> > checked tic1.vector again, this time it is not empty anymore although my 
> > computer can only display strange characters of the file on the screen;
> > 2. then I clicked on buttons of "edit tic.scf1" and "edit tic.scf2" without 
> > changing anything in the two files. However, after I clicked on button of 
> > "x lapw2 -c -p" with Emin of -1 (ignoring Emax), there occurred such an 
> > error message as:
> >
> > "head: cannot open `tic.in2c' for reading: No such file or directory
> > cp: cannot stat `tic.in2c': No such file or directory
> > old1: Subscript out of range."
> >
> > Since there is no such file as tic.in2c in the TiC directory, I run "x 
> > lapw2 -p" (i.e., without -c), then I got such error message as "lapw2para 
> > lapw2.def   failed".
> >
> > 3. I ignored the above error messages and kept going by clicking on the 
> > buttons of "edit tic.in5c" and "x lapw5 -c" on the w2web window, finally I 
> > clicked on button of "rhoplot" with 2D plot, min of -0.5, max of 2 and 
> > delta of 0.1, finally clicked on the button of "plot the electron density".
> >
> > 4. Unfortunately I got nothing except a little square box with a cross in 
> > red on the w2web window. Then I clicked on the button of "Download the 
> > hardcopy in PostScript format", I was told that the webpage can not found 
> > and the webpage may be missed.
> >
> > 5. I found there are such files with "rho" as :rho1, :rho2, tic1.rho, 
> > tic.rho_onedim and tic1.rhopw although the two latter files are empty.
> >
> > Thus, my questions are:
> > 1. the file of tic.rho is the data file for electron density, which can be 
> > displayed by software such as Origin, Excell?
> > 2. how can I display the proper plots of electron density and DOS on the 
> > w2web window? do I have to install some software under the WIEN2k directory 
> > for plotting? (if yes, I have to ask the permission from SSC for that)
> > 3. do the error messages occurred during "x lapw2 -c -p" and "lapw2para 
> > lapw2.def   failed" matter? if yes, how can I fix them?
> >
> > I am looking forward to hearing from you, any comments and helps will be 
> > highly appreciated!
> >
> > Best wishes,
> >
> > Bing
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] lda+u calculation

[Yundi Quan]

Dear Sir/Madam,
When using LSDA+U, it is recommended to first do an LSDA caculation and
then turn on U. I first did an LSDA calculation to convergence. Then, I
turned on U. I also did a calculation by turning on U from the very
beginning. I compared the two results, and found that the later is lower in
energy. Which one is correct?
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[Wien] problems with plotting the diagrams of DOS, electron density

[Zhou Bing]

Dear Prof. Blaha,

Many thanks! I will try it again from the beginning without -c and -p flags as 
you suggested. We will see what happens.

Best wishes,

Bing



> 
> 
> You should not have set the   -c   flag. (( "unset" the "complex" 
> calculation flag)
> 
> And you cannot add   -p  to lapw2 only (not having done -p for lapw1 
> previously).
> 
> I suggest you do it once again from the beginning.
> 
> Am 15.02.2012 07:42, schrieb Zhou Bing:
> > Dear all,
> >
> > I try to plot the DOS and electronic difference density diagrams for my 
> > borate minerals, before that, I tested the procedures using TiC structure 
> > according to the instructions of w2web step by step as following (also 
> > referring to p. 22 to 26 of the WIEN2k Userguide):
> > 1. in w2web interface, I chose "Electron density plot" of "Tasks", and I 
> > checked the file of tic.vector as required, however the file tic.vector is 
> > empty, i.e., nothing in it. So I run "x lapw1" as suggested by w2web and 
> > checked tic1.vector again, this time it is not empty anymore although my 
> > computer can only display strange characters of the file on the screen;
> > 2. then I clicked on buttons of "edit tic.scf1" and "edit tic.scf2" without 
> > changing anything in the two files. However, after I clicked on button of 
> > "x lapw2 -c -p" with Emin of -1 (ignoring Emax), there occurred such an 
> > error message as:
> >
> > "head: cannot open `tic.in2c' for reading: No such file or directory
> > cp: cannot stat `tic.in2c': No such file or directory
> > old1: Subscript out of range."
> >
> > Since there is no such file as tic.in2c in the TiC directory, I run "x 
> > lapw2 -p" (i.e., without -c), then I got such error message as "lapw2para 
> > lapw2.def   failed".
> >
> > 3. I ignored the above error messages and kept going by clicking on the 
> > buttons of "edit tic.in5c" and "x lapw5 -c" on the w2web window, finally I 
> > clicked on button of "rhoplot" with 2D plot, min of -0.5, max of 2 and 
> > delta of 0.1, finally clicked on the button of "plot the electron density".
> >
> > 4. Unfortunately I got nothing except a little square box with a cross in 
> > red on the w2web window. Then I clicked on the button of "Download the 
> > hardcopy in PostScript format", I was told that the webpage can not found 
> > and the webpage may be missed.
> >
> > 5. I found there are such files with "rho" as :rho1, :rho2, tic1.rho, 
> > tic.rho_onedim and tic1.rhopw although the two latter files are empty.
> >
> > Thus, my questions are:
> > 1. the file of tic.rho is the data file for electron density, which can be 
> > displayed by software such as Origin, Excell?
> > 2. how can I display the proper plots of electron density and DOS on the 
> > w2web window? do I have to install some software under the WIEN2k directory 
> > for plotting? (if yes, I have to ask the permission from SSC for that)
> > 3. do the error messages occurred during "x lapw2 -c -p" and "lapw2para 
> > lapw2.def   failed" matter? if yes, how can I fix them?
> >
> > I am looking forward to hearing from you, any comments and helps will be 
> > highly appreciated!
> >
> > Best wishes,
> >
> > Bing
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Question about units of bulk modulus B0

[t...@theochem.tuwien.ac.at]

The units of B0 (printed in case.outputeos) are in GPa.

On Thu, 16 Feb 2012, Maxim Rakitin wrote:

> Dear Prof. Blaha ad WIEN2k users,
> 
> I've got a question regarding units of bulk modulus B0 - in which units is it
> measured? I couldn't find it in the UG. Thanks for your reply.
> 
> -- 
> Best regards,
>Maxim Rakitin
>email: rms85 at physics.susu.ac.ru
>web: http://www.susu.ac.ru
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

[Wien] cannot find EFG

[Peter Blaha]

WHen you do a cubic structure (NaCl) there is no EFG for symmetry reasons.



Am 16.02.2012 03:40, schrieb Yundi Quan:
> Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a
> reason for that?
>
>
>
> Yundi
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] cannot find EFG

[Peter Blaha]

Am 16.02.2012 03:40, schrieb Yundi Quan:
> Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a
> reason for that?
>
>
>
> Yundi
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

[Peter Blaha]

For plotting you need some "plotting software".

For densities I recommend anyway to use   xcrysden

Otherwise you need the "standard" Linux programs   gnuplot  and 
ghostview/ghostscript (gv, gs).

You can also use "plotgenc", which can be found at our "unsupported" 
software page, but there you need  "pgplot".

Yes, tic.rho is the file for plotting.

Am 16.02.2012 08:44, schrieb Zhou Bing:
> Dear all,
> I tried to plot electron density for TiC again from beiginning without -c and 
> -p flags as Prof. Peter Blaha suggested. Although I have the files such as 
> :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it seems 
> there is no softwware of "gnuplot" on my directory, thus, I failed in 
> producing rhoplot.ps file after using the command of "rhoplot".
> Therefore, it seems that I can not produce the plot of electron density 
> through w2web or "rhoplot" due to lack of "gnuplot".
> Please give me further suggestions and instructions about how to plot the DOS 
> and electron density diagrams, thank you in advance!
> Bing
>
> PS: tic.rho is the original data for plotting the electron map?
>
>
>
>
>>
>>
>> You should not have set the   -c   flag. (( "unset" the "complex"
>> calculation flag)
>>
>> And you cannot add   -p  to lapw2 only (not having done -p for lapw1
>> previously).
>>
>> I suggest you do it once again from the beginning.
>>
>> Am 15.02.2012 07:42, schrieb Zhou Bing:
>>> Dear all,
>>>
>>> I try to plot the DOS and electronic difference density diagrams for my 
>>> borate minerals, before that, I tested the procedures using TiC structure 
>>> according to the instructions of w2web step by step as following (also 
>>> referring to p. 22 to 26 of the WIEN2k Userguide):
>>> 1. in w2web interface, I chose "Electron density plot" of "Tasks", and I 
>>> checked the file of tic.vector as required, however the file tic.vector is 
>>> empty, i.e., nothing in it. So I run "x lapw1" as suggested by w2web and 
>>> checked tic1.vector again, this time it is not empty anymore although my 
>>> computer can only display strange characters of the file on the screen;
>>> 2. then I clicked on buttons of "edit tic.scf1" and "edit tic.scf2" without 
>>> changing anything in the two files. However, after I clicked on button of 
>>> "x lapw2 -c -p" with Emin of -1 (ignoring Emax), there occurred such an 
>>> error message as:
>>>
>>> "head: cannot open `tic.in2c' for reading: No such file or directory
>>> cp: cannot stat `tic.in2c': No such file or directory
>>> old1: Subscript out of range."
>>>
>>> Since there is no such file as tic.in2c in the TiC directory, I run "x 
>>> lapw2 -p" (i.e., without -c), then I got such error message as "lapw2para 
>>> lapw2.def   failed".
>>>
>>> 3. I ignored the above error messages and kept going by clicking on the 
>>> buttons of "edit tic.in5c" and "x lapw5 -c" on the w2web window, finally I 
>>> clicked on button of "rhoplot" with 2D plot, min of -0.5, max of 2 and 
>>> delta of 0.1, finally clicked on the button of "plot the electron density".
>>>
>>> 4. Unfortunately I got nothing except a little square box with a cross in 
>>> red on the w2web window. Then I clicked on the button of "Download the 
>>> hardcopy in PostScript format", I was told that the webpage can not found 
>>> and the webpage may be missed.
>>>
>>> 5. I found there are such files with "rho" as :rho1, :rho2, tic1.rho, 
>>> tic.rho_onedim and tic1.rhopw although the two latter files are empty.
>>>
>>> Thus, my questions are:
>>> 1. the file of tic.rho is the data file for electron density, which can be 
>>> displayed by software such as Origin, Excell?
>>> 2. how can I display the proper plots of electron density and DOS on the 
>>> w2web window? do I have to install some software under the WIEN2k directory 
>>> for plotting? (if yes, I have to ask the permission from SSC for that)
>>> 3. do the error messages occurred during "x lapw2 -c -p" and "lapw2para 
>>> lapw2.def   failed" matter? if yes, how can I fix them?
>>>
>>> I am looking forward to hearing from you, any comments and helps will be 
>>> highly appreciated!
>>>
>>> Best wishes,
>>>
>>> Bing
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] REG: c/a Optimization

[Fecher, Gerhard]

This is probably not given in any outputfile,
If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a 
window should be something like
(note works only for 5 points, but you may reduce to 5 by deleting or renaming 
the scf files where the points arer too
far away from the minimum, if you calculated for more points)

Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
a1  = -53886.3   
a2  = -0.000104654   
a3  = 2.13829e-05
a4  = -1.27083e-06   
a5  = 1.45221e-05

[Wien] plz help

[arqum hashmi]

these 
vector files are ok.

Otherwise run one more iteration.

> The super-sp.vec, super-sp.vectorup, super-sp.vectordn files are zero
> but the super-sp.vectorup_2.old, super-sp.vectorup_1.old,
> super-sp.vectordn_2.old, super-sp.vectordn_1.old are present and non-zero.
>
> the out put of ls -alsrt *vec* is
>
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:15 super-sp.vectorup
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:19 super-sp.vectordn
> 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 12:53
> super-sp.vectorup_2.old
> 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 12:53
> super-sp.vectorup_1.old
> 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 13:41
> super-sp.vectordn_2.old
> 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 13:41
> super-sp.vectordn_1.old
>
> Kindly tell me what can i do to solve this problem.
>
> i will be very grateful to you.
>
> Thanks and Regrads
> Arqum Hashmi
>
> 
> *From:* Peter Blaha 
> *To:* A Mailing list for WIEN2k users 
> *Sent:* Tuesday, February 14, 2012 4:17 AM
> *Subject:* Re: [Wien] plz help
>
> cat uplapw2.def
>
> Is there a $SCRATCH defined ?
>
> ls -alsrt *vec* are the vector files: new, non-zero,... ?
>
> Am 14.02.2012 12:53, schrieb arqum hashmi:
>? > Dear Users
>? > i am calculating the AFM Fe2O3. i run spin polarized and parallel
>? > calculation. after Scf caclulation.
>? > when i calculate DOS, click on *x lapw2 -p -up -qtl
>? > *
>? > *i t gives this error*
>? >
>? > running LAPW2 in parallel mode
>? > calculating QTL's from parallel vectors
>? > mv: cannot stat `super-sp.vectorup_1': No such file or directory
>? > mv: cannot stat `super-sp.vectorup_2': No such file or directory
>? > L2main - Error
>? > 0.436u 0.048s 0:00.54 87.0% 0+0k 0+1864io 0pf+0w
>? >
>? > what is this error although these two files are present there.when i
>? > see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error
>? > it gives this
>? >
>? > Error in LAPW2
>? > 'l2main' - error reading parallel vectors
>? >
>? >
>? > Please guide me why this error occured and how can i solve it.
>? >
>? > i will be very grateful to you.
>? >
>? > Thanks and Regards
>? > Arqum Hashmi
>? >
>? >
>? >
>? >
>? > ___
>? > Wien mailing list
>? > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at 
>zeus.theochem.tuwien.ac.at>
>? > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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